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Urea, 1-(2-bromoethyl)-3-phenyl-
5157-48-2 | DTXSID40199523

Searched by CAS-RN: Found 1 result for '5157-48-2'.

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Intrinsic Properties

Molecular Formula: C9H11BrN2O

Average Mass: 243.104 g/mol

Monoisotopic Mass: 242.005476 g/mol

Structural Identifiers

IUPAC Name: N-(2-Bromoethyl)-N'-phenylurea

SMILES: BrCCNC(=O)NC1=CC=CC=C1

InChI String: InChI=1S/C9H11BrN2O/c10-6-7-11-9(13)12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,12,13)

InChIKey: JXTNSWBSWXAYBC-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID40199523 (accessed June 23, 2018), Urea, 1-(2-bromoethyl)-3-phenyl-

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.04 (5)

-

2.09

-

1.56 to 2.42

-

Water Solubility

-

4.82e-03 (4)

-

2.52e-03

-

1.07e-03 to 1.32e-02

mol/L

Density

-

1.47 (1)

- - - -

g/cm^3

Flash Point

-

149 (2)

-

149

-

143 to 156

°C

Melting Point

-

145 (4)

-

145

-

125 to 163

°C

Boiling Point

-

304 (5)

-

308

-

263 to 355

°C

Vapor Pressure

-

1.35e-04 (4)

-

1.54e-06

-

1.16e-07 to 5.37e-04

mmHg

LogKoa: Octanol-Air

-

8.40 (1)

- - - - -

Henry's Law

-

1.39e-09 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.04 (5)

2.09

1.56 to 2.42

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.01

Not Available

Not Available

NICEATM

1.56

Not Available

Available

ACD/Labs Consensus

2.10

Not Available

Not Available

ACD/Labs

2.09

Not Available

Not Available

OPERA

2.42

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.82e-03 (4)

2.52e-03

1.07e-03 to 1.32e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.05e-03 mol/L

Not Available

Not Available

NICEATM

3.00e-03 mol/L

Not Available

Available

OPERA

1.32e-02 mol/L

OPERA Model Report

Available

TEST

1.07e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.47 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.47 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

149 (2)

149

143 to 156

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

143 °C

Not Available

Not Available

TEST

156 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

145 (4)

145

125 to 163

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

125 °C

Not Available

Not Available

NICEATM

149 °C

Not Available

Available

OPERA

163 °C

OPERA Model Report

Available

TEST

141 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

304 (5)

308

263 to 355

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

355 °C

Not Available

Not Available

NICEATM

283 °C

Not Available

Available

ACD/Labs

312 °C

Not Available

Not Available

OPERA

263 °C

OPERA Model Report

Available

TEST

308 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.35e-04 (4)

1.54e-06

1.16e-07 to 5.37e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.77e-07 mmHg

Not Available

Available

ACD/Labs

5.37e-04 mmHg

Not Available

Not Available

OPERA

2.20e-06 mmHg

OPERA Model Report

Available

TEST

1.16e-07 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.40 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.40

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.39e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.39e-09 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

111 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.68e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.49 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.16e-01 (1)

- - - -

days

Bioconcentration Factor

-

25.3 (3)

-

6.67

-

4.41 to 64.8

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

111 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

111 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.68e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.68e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.49 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.16e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.16e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

25.3 (3)

6.67

4.41 to 64.8

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

64.8

Not Available

Available

OPERA

6.67

OPERA Model Report

Available

TEST

4.41

TEST Report

Not Available

Found 9 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Urea, 1-(2-bromoethyl)-3-phenyl-
N-(2-Bromoethyl)-N'-phenylurea
Urea, N-(2-bromoethyl)-N'-phenyl-
5157-48-2 Active CAS-RN
0-12-00-00349 Beilstein Registry Number
BRN 2804754
1-(2-Bromoethyl)-3-phenylurea
3-(2-Bromoethyl)-1-phenylurea
NSC 79651
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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